4-(hydroxymethyl)-1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol

• ChemBase编号: 645587
• 分子式: C18H24N2O4
• 平均质量: 332.39416
• 单一同位素质量: 332.17360726
• SMILES: c1(nc(c(o1)C)CN1CCC(CC1)(O)CO)c1c(OC)cccc1
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1nc(oc1C)c1ccccc1OC
• InChI: InChI=1S/C18H24N2O4/c1-13-15(11-20-9-7-18(22,12-21)8-10-20)19-17(24-13)14-5-3-4-6-16(14)23-2/h3-6,21-22H,7-12H2,1-2H3
• InChIKey: VCKPCPMRDCOBHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(hydroxymethyl)-1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(hydroxymethyl)-1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol
• 别名: 4-(hydroxymethyl)-1-{[2-(2-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]methyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.80769
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1569998
• LogD (pH = 7.4): 0.33934015
• Log P: 0.55639243
• 摩尔折射率: 101.4086 cm^3
• 极化性: 35.79988 Å^3
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.64
• LOG S: -1.16
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 5